2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide

C17H21N5O2S — CID 166955537

IUPAC2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide
SMILESC=CSN1CCN(c2ccc(C)c(NC(=O)c3coc(N)n3)c2)CC1
InChIInChI=1S/C17H21N5O2S/c1-3-25-22-8-6-21(7-9-22)13-5-4-12(2)14(10-13)19-16(23)15-11-24-17(18)20-15/h3-5,10-11H,1,6-9H2,2H3,(H2,18,20)(H,19,23)
InChIKeyCXGJQAVUCAGWIW-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.73
Rot. Bonds5

About 2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide

2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide (PubChem CID 166955537) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide
PubChem CID166955537
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide
SMILESC=CSN1CCN(c2ccc(C)c(NC(=O)c3coc(N)n3)c2)CC1
InChIInChI=1S/C17H21N5O2S/c1-3-25-22-8-6-21(7-9-22)13-5-4-12(2)14(10-13)19-16(23)15-11-24-17(18)20-15/h3-5,10-11H,1,6-9H2,2H3,(H2,18,20)(H,19,23)
InChIKeyCXGJQAVUCAGWIW-UHFFFAOYSA-N
XLogP2.73
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid
CID 153280788
2-amino-N-(2-chloro-5-piperazin-1-ylphenyl)-1,3-oxazole-4-carboxamide
CID 135198585
2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 153280785
2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 135187010
[3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid
CID 153280790
2-amino-N-(5-methyl-1,2-oxazol-3-yl)-1,3-oxazole-4-carboxamide
CID 110865548
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide
CID 18189625
5-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)pyridine-2-carboxamide
CID 109196885
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
N-[2-methyl-5-(4-methylpiperazin-1-yl)phenyl]thiohydroxylamine
CID 178047682
2-amino-N-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide
CID 146263255
[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid
CID 90426627

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide (CID 166955537) is 2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide is C=CSN1CCN(c2ccc(C)c(NC(=O)c3coc(N)n3)c2)CC1.
What is the InChIKey of 2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is CXGJQAVUCAGWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-3-25-22-8-6-21(7-9-22)13-5-4-12(2)14(10-13)19-16(23)15-11-24-17(18)20-15/h3-5,10-11H,1,6-9H2,2H3,(H2,18,20)(H,19,23).
What are the key properties of 2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide?
2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 359.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166955537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).